REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ap2_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGASVKL ScTASGFNIK DDFMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNTKY APKFQDKATI IADTSSNTAY LQLSSLTSED TAVYYcARRE DATA SEQUENCE VYSYYSPLDV WGAGTTVTVP SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.641 176.600 0.068 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.721 29.700 0.036 0.000 0.812 2 V N -0.879 119.083 119.914 0.080 0.000 2.498 2 V HA 0.724 4.843 4.120 -0.000 0.000 0.279 2 V C -0.094 176.080 176.094 0.133 0.000 1.048 2 V CA -0.067 62.319 62.300 0.142 0.000 0.967 2 V CB 1.120 33.006 31.823 0.105 0.000 0.988 2 V HN 0.362 nan 8.190 nan 0.000 0.473 3 Q N 3.734 123.642 119.800 0.180 0.000 2.462 3 Q HA 0.611 4.951 4.340 -0.000 0.000 0.285 3 Q C -1.525 174.572 176.000 0.163 0.000 1.035 3 Q CA -0.831 55.056 55.803 0.139 0.000 0.799 3 Q CB 3.179 31.968 28.738 0.085 0.000 1.452 3 Q HN 0.798 nan 8.270 nan 0.000 0.404 4 L N 2.959 124.256 121.223 0.123 0.000 2.408 4 L HA 0.269 4.608 4.340 -0.000 0.000 0.257 4 L C -0.442 176.459 176.870 0.052 0.000 1.053 4 L CA -0.475 54.415 54.840 0.084 0.000 0.922 4 L CB 1.143 43.245 42.059 0.073 0.000 1.261 4 L HN 0.505 nan 8.230 nan 0.000 0.458 5 Q N 2.526 122.345 119.800 0.033 0.000 2.296 5 Q HA 0.291 4.631 4.340 -0.000 0.000 0.263 5 Q C -0.832 175.190 176.000 0.037 0.000 1.026 5 Q CA -0.348 55.478 55.803 0.037 0.000 0.912 5 Q CB 1.153 29.907 28.738 0.027 0.000 1.198 5 Q HN 0.524 nan 8.270 nan 0.000 0.407 6 Q N 1.571 121.410 119.800 0.065 0.000 2.205 6 Q HA 0.337 4.677 4.340 -0.000 0.000 0.249 6 Q C -0.146 175.909 176.000 0.090 0.000 0.948 6 Q CA -0.649 55.212 55.803 0.096 0.000 0.895 6 Q CB 1.562 30.382 28.738 0.137 0.000 1.249 6 Q HN 0.835 nan 8.270 nan 0.000 0.458 7 S N 0.038 115.801 115.700 0.106 0.000 2.596 7 S HA 0.312 4.782 4.470 -0.000 0.000 0.260 7 S C 0.626 175.268 174.600 0.070 0.000 1.336 7 S CA -0.555 57.694 58.200 0.083 0.000 0.993 7 S CB 0.313 63.567 63.200 0.091 0.000 0.923 7 S HN 0.725 nan 8.310 nan 0.000 0.567 8 G N -0.240 108.591 108.800 0.052 0.000 2.699 8 G HA2 0.462 4.422 3.960 -0.000 0.000 0.246 8 G HA3 0.462 4.422 3.960 -0.000 0.000 0.246 8 G C 0.245 175.168 174.900 0.039 0.000 1.219 8 G CA -0.387 44.739 45.100 0.042 0.000 0.866 8 G HN 1.205 nan 8.290 nan 0.000 0.572 9 A N -0.049 122.791 122.820 0.034 0.000 2.445 9 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 9 A C 0.384 177.980 177.584 0.021 0.000 1.075 9 A CA 0.056 52.112 52.037 0.031 0.000 0.777 9 A CB 0.305 19.323 19.000 0.030 0.000 1.013 9 A HN 0.571 nan 8.150 nan 0.000 0.493 10 E N 0.606 120.816 120.200 0.017 0.000 2.227 10 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 10 E C -1.384 175.222 176.600 0.009 0.000 0.907 10 E CA -0.629 55.773 56.400 0.003 0.000 0.786 10 E CB 2.214 31.902 29.700 -0.019 0.000 1.191 10 E HN 0.487 nan 8.360 nan 0.000 0.411 11 L N 3.178 124.403 121.223 0.004 0.000 2.573 11 L HA 0.295 4.635 4.340 -0.000 0.000 0.260 11 L C -1.119 175.752 176.870 0.001 0.000 0.997 11 L CA -0.564 54.280 54.840 0.007 0.000 0.890 11 L CB 0.928 42.993 42.059 0.011 0.000 1.179 11 L HN 0.401 nan 8.230 nan 0.000 0.439 12 V N 2.085 121.998 119.914 -0.002 0.000 3.155 12 V HA 0.681 4.801 4.120 -0.000 0.000 0.313 12 V C -0.035 176.057 176.094 -0.003 0.000 1.162 12 V CA -1.165 61.131 62.300 -0.007 0.000 1.048 12 V CB 2.069 33.882 31.823 -0.017 0.000 1.092 12 V HN 0.705 nan 8.190 nan 0.000 0.447 13 R N 0.769 121.265 120.500 -0.006 0.000 2.528 13 R HA 0.514 4.853 4.340 -0.000 0.000 0.271 13 R C -2.520 173.777 176.300 -0.005 0.000 1.056 13 R CA -1.631 54.467 56.100 -0.003 0.000 1.117 13 R CB 0.344 30.641 30.300 -0.005 0.000 1.085 13 R HN 0.531 nan 8.270 nan 0.000 0.530 14 P HA -0.046 nan 4.420 nan 0.000 0.268 14 P C 0.583 177.878 177.300 -0.008 0.000 1.208 14 P CA 0.929 64.028 63.100 -0.002 0.000 0.777 14 P CB 0.555 32.255 31.700 0.001 0.000 0.875 15 G N 0.395 109.189 108.800 -0.011 0.000 2.320 15 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 15 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 15 G C 0.618 175.505 174.900 -0.022 0.000 1.033 15 G CA 0.214 45.304 45.100 -0.016 0.000 0.620 15 G HN 0.851 nan 8.290 nan 0.000 0.517 16 A N -0.214 122.592 122.820 -0.023 0.000 2.262 16 A HA 0.816 5.136 4.320 -0.000 0.000 0.273 16 A C 0.756 178.315 177.584 -0.042 0.000 1.202 16 A CA 1.281 53.299 52.037 -0.031 0.000 0.811 16 A CB 0.493 19.476 19.000 -0.029 0.000 1.159 16 A HN 1.257 nan 8.150 nan 0.000 0.505 17 S N -2.844 112.825 115.700 -0.052 0.000 2.661 17 S HA 0.705 5.175 4.470 -0.000 0.000 0.285 17 S C -1.173 173.378 174.600 -0.082 0.000 1.138 17 S CA -0.285 57.873 58.200 -0.071 0.000 0.855 17 S CB 1.743 64.899 63.200 -0.073 0.000 1.136 17 S HN 1.464 nan 8.310 nan 0.000 0.484 18 V N 1.183 121.031 119.914 -0.111 0.000 3.147 18 V HA 0.638 4.757 4.120 -0.000 0.000 0.299 18 V C -1.904 174.100 176.094 -0.149 0.000 1.302 18 V CA -0.679 61.551 62.300 -0.117 0.000 1.015 18 V CB 2.237 33.990 31.823 -0.118 0.000 1.086 18 V HN 0.813 nan 8.190 nan 0.000 0.437 19 K N 4.485 124.811 120.400 -0.122 0.000 2.450 19 K HA 0.625 4.945 4.320 -0.000 0.000 0.257 19 K C -1.854 174.709 176.600 -0.061 0.000 0.953 19 K CA -0.664 55.552 56.287 -0.118 0.000 0.844 19 K CB 1.352 33.784 32.500 -0.113 0.000 1.103 19 K HN 0.513 nan 8.250 nan 0.000 0.429 20 L N 3.254 124.397 121.223 -0.134 0.000 2.276 20 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 20 L C 0.312 177.256 176.870 0.124 0.000 1.061 20 L CA -0.017 54.782 54.840 -0.069 0.000 0.807 20 L CB 1.310 43.208 42.059 -0.269 0.000 1.177 20 L HN 0.652 nan 8.230 nan 0.000 0.429 21 S N 1.509 117.338 115.700 0.215 0.000 2.608 21 S HA 0.696 5.166 4.470 -0.000 0.000 0.291 21 S C -0.381 174.329 174.600 0.183 0.000 1.146 21 S CA -0.777 57.506 58.200 0.138 0.000 1.043 21 S CB 1.721 64.979 63.200 0.097 0.000 1.037 21 S HN 0.761 nan 8.310 nan 0.000 0.520 22 c N 3.163 121.787 118.600 0.040 0.000 2.781 22 c HA 0.629 5.198 4.570 -0.000 0.000 0.348 22 c C -0.333 173.687 174.090 -0.117 0.000 1.051 22 c CA -0.150 56.172 56.329 -0.012 0.000 1.347 22 c CB -0.360 42.069 42.510 -0.135 0.000 1.846 22 c HN 0.970 nan 8.230 nan 0.000 0.473 23 T N 4.611 119.109 114.554 -0.094 0.000 2.837 23 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 23 T C 0.275 174.905 174.700 -0.117 0.000 0.984 23 T CA -0.049 61.978 62.100 -0.121 0.000 1.049 23 T CB 1.495 70.311 68.868 -0.088 0.000 0.947 23 T HN 1.079 nan 8.240 nan 0.000 0.472 24 A N 2.460 125.154 122.820 -0.211 0.000 2.312 24 A HA 0.741 5.061 4.320 -0.000 0.000 0.326 24 A C -0.123 177.296 177.584 -0.275 0.000 1.172 24 A CA -0.647 51.203 52.037 -0.311 0.000 0.821 24 A CB 0.738 19.229 19.000 -0.848 0.000 1.166 24 A HN 0.712 nan 8.150 nan 0.000 0.493 25 S N 0.176 115.795 115.700 -0.134 0.000 2.672 25 S HA 0.667 5.137 4.470 -0.000 0.000 0.291 25 S C 0.562 175.193 174.600 0.051 0.000 1.145 25 S CA 0.097 58.262 58.200 -0.060 0.000 1.013 25 S CB 1.479 64.672 63.200 -0.012 0.000 1.017 25 S HN 2.268 nan 8.310 nan 0.000 0.487 26 G N 1.738 110.564 108.800 0.044 0.000 2.184 26 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.206 26 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.206 26 G C -0.276 174.776 174.900 0.254 0.000 0.995 26 G CA 0.230 45.414 45.100 0.140 0.000 0.651 26 G HN 1.366 nan 8.290 nan 0.000 0.511 27 F N -1.023 118.920 119.950 -0.011 0.000 2.719 27 F HA 0.727 5.254 4.527 -0.000 0.000 0.309 27 F C -1.287 174.506 175.800 -0.013 0.000 1.138 27 F CA -1.800 56.194 58.000 -0.010 0.000 0.943 27 F CB 0.720 39.723 39.000 0.004 0.000 1.304 27 F HN -0.018 nan 8.300 nan 0.000 0.445 28 N N 2.971 121.689 118.700 0.029 0.000 2.419 28 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 28 N C 1.037 176.550 175.510 0.005 0.000 1.031 28 N CA -0.427 52.579 53.050 -0.073 0.000 0.951 28 N CB 1.221 39.702 38.487 -0.009 0.000 1.101 28 N HN 0.919 nan 8.380 nan 0.000 0.488 29 I N 1.174 121.657 120.570 -0.145 0.000 2.756 29 I HA -0.091 4.079 4.170 -0.000 0.000 0.262 29 I C 1.026 177.202 176.117 0.098 0.000 1.225 29 I CA 0.994 62.302 61.300 0.012 0.000 1.472 29 I CB 0.017 37.972 38.000 -0.074 0.000 1.094 29 I HN 0.271 nan 8.210 nan 0.000 0.454 30 K N 0.946 121.382 120.400 0.060 0.000 2.555 30 K HA -0.041 4.278 4.320 -0.000 0.000 0.193 30 K C 0.552 177.221 176.600 0.114 0.000 1.032 30 K CA 0.696 57.029 56.287 0.076 0.000 1.004 30 K CB -0.052 32.471 32.500 0.039 0.000 0.804 30 K HN 0.435 nan 8.250 nan 0.000 0.496 31 D N 0.558 121.052 120.400 0.157 0.000 2.369 31 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 31 D C -0.389 176.052 176.300 0.234 0.000 1.077 31 D CA 0.469 54.599 54.000 0.218 0.000 0.842 31 D CB 0.478 41.410 40.800 0.219 0.000 0.947 31 D HN 0.169 nan 8.370 nan 0.000 0.509 32 D N -1.177 119.351 120.400 0.213 0.000 2.732 32 D HA 0.341 4.981 4.640 -0.000 0.000 0.292 32 D C -0.785 175.698 176.300 0.304 0.000 1.135 32 D CA -0.598 53.497 54.000 0.159 0.000 1.071 32 D CB 1.255 42.183 40.800 0.213 0.000 1.457 32 D HN -0.285 nan 8.370 nan 0.000 0.547 33 F N 0.811 120.792 119.950 0.051 0.000 2.458 33 F HA 0.467 4.994 4.527 -0.000 0.000 0.336 33 F C -0.308 175.501 175.800 0.014 0.000 1.114 33 F CA -1.028 56.974 58.000 0.004 0.000 0.987 33 F CB 1.332 40.347 39.000 0.024 0.000 1.130 33 F HN 0.009 nan 8.300 nan 0.000 0.458 34 M N 4.156 123.805 119.600 0.081 0.000 2.088 34 M HA 0.271 4.751 4.480 -0.000 0.000 0.346 34 M C -0.528 175.661 176.300 -0.184 0.000 1.111 34 M CA -0.504 54.777 55.300 -0.032 0.000 1.017 34 M CB 0.553 33.113 32.600 -0.067 0.000 1.568 34 M HN 0.499 nan 8.290 nan 0.000 0.445 35 H N 1.131 120.051 119.070 -0.249 0.000 2.508 35 H HA 0.568 5.124 4.556 -0.000 0.000 0.344 35 H C -1.278 173.763 175.328 -0.480 0.000 1.192 35 H CA 0.219 56.141 56.048 -0.210 0.000 1.290 35 H CB 1.143 30.865 29.762 -0.067 0.000 1.571 35 H HN 0.617 nan 8.280 nan 0.000 0.555 36 W N 0.894 122.158 121.300 -0.059 0.000 2.830 36 W HA 0.550 5.210 4.660 -0.000 0.000 0.335 36 W C -1.417 175.060 176.519 -0.071 0.000 1.043 36 W CA -0.540 56.766 57.345 -0.064 0.000 1.239 36 W CB 1.561 30.950 29.460 -0.119 0.000 1.378 36 W HN 0.232 nan 8.180 nan 0.000 0.456 37 V N 3.417 123.520 119.914 0.316 0.000 2.680 37 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 37 V C -0.396 175.858 176.094 0.267 0.000 1.052 37 V CA -1.456 61.026 62.300 0.303 0.000 0.908 37 V CB 1.915 34.031 31.823 0.487 0.000 1.001 37 V HN 0.390 nan 8.190 nan 0.000 0.431 38 K N 3.564 124.006 120.400 0.070 0.000 2.206 38 K HA 0.617 4.937 4.320 -0.000 0.000 0.264 38 K C -0.862 175.731 176.600 -0.012 0.000 0.967 38 K CA -0.544 55.624 56.287 -0.198 0.000 0.844 38 K CB 1.627 33.928 32.500 -0.332 0.000 1.099 38 K HN 0.791 nan 8.250 nan 0.000 0.441 39 Q N 4.288 124.055 119.800 -0.054 0.000 2.290 39 Q HA 0.278 4.618 4.340 -0.000 0.000 0.269 39 Q C -1.321 174.672 176.000 -0.011 0.000 1.016 39 Q CA -0.825 55.016 55.803 0.065 0.000 0.754 39 Q CB 1.529 30.417 28.738 0.250 0.000 1.247 39 Q HN 0.577 nan 8.270 nan 0.000 0.451 40 R N 3.620 124.128 120.500 0.013 0.000 2.500 40 R HA 0.278 4.618 4.340 -0.000 0.000 0.275 40 R C -1.717 174.601 176.300 0.029 0.000 1.051 40 R CA -1.573 54.535 56.100 0.013 0.000 1.088 40 R CB 0.636 30.954 30.300 0.031 0.000 1.063 40 R HN 0.483 nan 8.270 nan 0.000 0.511 41 P HA -0.291 nan 4.420 nan 0.000 0.218 41 P C 0.195 177.513 177.300 0.030 0.000 1.150 41 P CA 1.652 64.769 63.100 0.030 0.000 0.841 41 P CB 0.094 31.811 31.700 0.027 0.000 0.784 42 E N -0.895 119.323 120.200 0.030 0.000 2.012 42 E HA -0.272 4.077 4.350 -0.000 0.000 0.197 42 E C 1.898 178.515 176.600 0.028 0.000 1.007 42 E CA 1.364 57.781 56.400 0.028 0.000 0.816 42 E CB -0.472 29.246 29.700 0.030 0.000 0.762 42 E HN 0.205 nan 8.360 nan 0.000 0.451 43 Q N 0.104 119.925 119.800 0.035 0.000 5.163 43 Q HA -0.035 4.305 4.340 -0.000 0.000 0.259 43 Q C 0.508 176.531 176.000 0.038 0.000 0.852 43 Q CA 0.807 56.629 55.803 0.031 0.000 0.670 43 Q CB -0.831 27.918 28.738 0.019 0.000 0.841 43 Q HN 0.266 nan 8.270 nan 0.000 0.619 44 G N 3.262 112.089 108.800 0.045 0.000 2.391 44 G HA2 0.362 4.322 3.960 -0.000 0.000 0.234 44 G HA3 0.362 4.322 3.960 -0.000 0.000 0.234 44 G C -0.267 174.684 174.900 0.084 0.000 1.284 44 G CA -0.062 45.073 45.100 0.059 0.000 0.873 44 G HN 0.175 nan 8.290 nan 0.000 0.549 45 L N 1.719 122.998 121.223 0.094 0.000 2.275 45 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 45 L C 0.316 177.304 176.870 0.196 0.000 1.046 45 L CA -0.270 54.656 54.840 0.143 0.000 0.805 45 L CB 1.437 43.564 42.059 0.114 0.000 1.193 45 L HN 0.541 nan 8.230 nan 0.000 0.426 46 E N 2.482 122.820 120.200 0.230 0.000 2.165 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.266 46 E C -1.498 175.286 176.600 0.306 0.000 0.889 46 E CA -0.719 55.855 56.400 0.289 0.000 0.756 46 E CB 2.014 31.909 29.700 0.326 0.000 1.131 46 E HN 0.384 nan 8.360 nan 0.000 0.411 47 W N 5.546 126.950 121.300 0.173 0.000 2.345 47 W HA 0.229 4.889 4.660 -0.000 0.000 0.308 47 W C -0.024 176.532 176.519 0.063 0.000 1.273 47 W CA -0.132 57.295 57.345 0.137 0.000 1.243 47 W CB 0.335 29.892 29.460 0.161 0.000 1.260 47 W HN 0.641 nan 8.180 nan 0.000 0.509 48 I N 4.486 124.683 120.570 -0.622 0.000 2.364 48 I HA 0.327 4.497 4.170 -0.000 0.000 0.241 48 I C 1.472 177.013 176.117 -0.959 0.000 1.082 48 I CA 1.006 61.812 61.300 -0.822 0.000 1.401 48 I CB -0.539 37.060 38.000 -0.670 0.000 1.126 48 I HN 0.547 nan 8.210 nan 0.000 0.429 49 G N 0.399 108.408 108.800 -1.319 0.000 2.340 49 G HA2 0.565 4.524 3.960 -0.000 0.000 0.299 49 G HA3 0.565 4.524 3.960 -0.000 0.000 0.299 49 G C -1.719 172.698 174.900 -0.806 0.000 1.291 49 G CA -0.865 43.410 45.100 -1.375 0.000 0.841 49 G HN 0.285 nan 8.290 nan 0.000 0.500 50 R N -1.391 118.733 120.500 -0.626 0.000 2.680 50 R HA 0.823 5.163 4.340 -0.000 0.000 0.269 50 R C -1.438 174.558 176.300 -0.506 0.000 1.026 50 R CA -0.886 54.884 56.100 -0.551 0.000 0.889 50 R CB 1.911 31.697 30.300 -0.856 0.000 1.241 50 R HN 0.818 nan 8.270 nan 0.000 0.463 51 I N 0.792 121.129 120.570 -0.387 0.000 2.647 51 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 51 I C -1.180 174.777 176.117 -0.268 0.000 1.078 51 I CA -0.850 60.266 61.300 -0.307 0.000 1.048 51 I CB 2.350 40.267 38.000 -0.139 0.000 1.239 51 I HN 0.781 nan 8.210 nan 0.000 0.421 52 D N 8.391 128.633 120.400 -0.263 0.000 2.467 52 D HA 0.317 4.957 4.640 -0.000 0.000 0.220 52 D C -1.966 174.351 176.300 0.028 0.000 1.103 52 D CA -2.276 51.689 54.000 -0.059 0.000 0.886 52 D CB 1.699 42.462 40.800 -0.062 0.000 1.025 52 D HN 0.221 nan 8.370 nan 0.000 0.514 53 P HA -0.169 nan 4.420 nan 0.000 0.217 53 P C 0.915 178.247 177.300 0.054 0.000 1.148 53 P CA 1.272 64.403 63.100 0.052 0.000 0.834 53 P CB 0.223 31.956 31.700 0.055 0.000 0.783 54 A N -0.529 122.337 122.820 0.078 0.000 2.248 54 A HA -0.100 4.220 4.320 -0.000 0.000 0.210 54 A C 1.345 178.962 177.584 0.055 0.000 1.174 54 A CA 1.355 53.433 52.037 0.069 0.000 0.750 54 A CB -1.089 17.966 19.000 0.091 0.000 0.780 54 A HN 0.489 nan 8.150 nan 0.000 0.478 55 N N -4.075 114.651 118.700 0.044 0.000 1.856 55 N HA -0.044 4.696 4.740 -0.000 0.000 0.223 55 N C -0.929 174.589 175.510 0.014 0.000 1.438 55 N CA 0.393 53.461 53.050 0.031 0.000 0.693 55 N CB 0.112 38.621 38.487 0.038 0.000 1.051 55 N HN 0.006 nan 8.380 nan 0.000 0.563 56 D N 0.578 120.981 120.400 0.004 0.000 3.041 56 D HA -0.121 4.519 4.640 -0.000 0.000 0.220 56 D C -0.735 175.542 176.300 -0.038 0.000 1.157 56 D CA 0.806 54.800 54.000 -0.011 0.000 0.876 56 D CB -1.648 39.158 40.800 0.010 0.000 1.107 56 D HN 0.445 nan 8.370 nan 0.000 0.422 57 N N 0.793 119.454 118.700 -0.064 0.000 2.492 57 N HA 0.210 4.950 4.740 -0.000 0.000 0.262 57 N C 0.608 176.011 175.510 -0.178 0.000 1.202 57 N CA 0.763 53.758 53.050 -0.092 0.000 0.926 57 N CB 0.891 39.321 38.487 -0.096 0.000 1.078 57 N HN 0.373 nan 8.380 nan 0.000 0.454 58 T N -1.485 112.987 114.554 -0.136 0.000 2.916 58 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 58 T C -0.534 174.064 174.700 -0.170 0.000 1.064 58 T CA -0.913 61.054 62.100 -0.221 0.000 1.011 58 T CB 2.407 71.181 68.868 -0.156 0.000 1.152 58 T HN 0.258 nan 8.240 nan 0.000 0.510 59 K N 1.045 121.274 120.400 -0.285 0.000 2.656 59 K HA 0.509 4.829 4.320 -0.000 0.000 0.253 59 K C -2.237 174.240 176.600 -0.205 0.000 1.002 59 K CA -0.497 55.751 56.287 -0.064 0.000 0.880 59 K CB 0.702 33.253 32.500 0.084 0.000 1.232 59 K HN 0.706 nan 8.250 nan 0.000 0.456 60 Y N 1.055 121.338 120.300 -0.028 0.000 2.496 60 Y HA 0.669 5.219 4.550 -0.000 0.000 0.331 60 Y C 0.453 176.361 175.900 0.015 0.000 1.140 60 Y CA -1.067 56.959 58.100 -0.123 0.000 1.166 60 Y CB 2.002 40.428 38.460 -0.056 0.000 1.249 60 Y HN 0.612 nan 8.280 nan 0.000 0.479 61 A N 3.387 126.307 122.820 0.165 0.000 2.354 61 A HA 0.330 4.650 4.320 -0.000 0.000 0.281 61 A C -1.886 175.872 177.584 0.290 0.000 1.174 61 A CA -1.395 50.841 52.037 0.332 0.000 0.828 61 A CB 0.024 19.288 19.000 0.440 0.000 1.099 61 A HN 0.646 nan 8.150 nan 0.000 0.516 62 P HA -0.333 nan 4.420 nan 0.000 0.222 62 P C 1.448 178.783 177.300 0.059 0.000 1.159 62 P CA 2.501 65.674 63.100 0.121 0.000 0.920 62 P CB 0.051 31.810 31.700 0.098 0.000 0.793 63 K N -1.504 118.906 120.400 0.017 0.000 2.211 63 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 63 K C 1.406 177.850 176.600 -0.260 0.000 1.047 63 K CA 1.720 57.912 56.287 -0.159 0.000 0.935 63 K CB -0.998 31.331 32.500 -0.285 0.000 0.728 63 K HN 0.133 nan 8.250 nan 0.000 0.452 64 F N 2.035 122.002 119.950 0.029 0.000 2.776 64 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 64 F C 2.094 177.851 175.800 -0.072 0.000 1.116 64 F CA -0.014 57.991 58.000 0.008 0.000 1.375 64 F CB 0.044 39.072 39.000 0.048 0.000 1.109 64 F HN -0.007 nan 8.300 nan 0.000 0.585 65 Q N 0.292 120.110 119.800 0.031 0.000 2.133 65 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 65 Q C 1.157 177.030 176.000 -0.212 0.000 0.991 65 Q CA 1.921 57.614 55.803 -0.183 0.000 0.867 65 Q CB -0.238 28.430 28.738 -0.116 0.000 0.911 65 Q HN 0.351 nan 8.270 nan 0.000 0.417 66 D N -0.388 119.945 120.400 -0.110 0.000 2.271 66 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 66 D C 1.565 177.820 176.300 -0.075 0.000 0.967 66 D CA 0.845 54.786 54.000 -0.099 0.000 0.867 66 D CB 0.110 40.867 40.800 -0.073 0.000 0.960 66 D HN 0.147 nan 8.370 nan 0.000 0.509 67 K N -0.097 120.286 120.400 -0.027 0.000 2.284 67 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 67 K C 0.232 176.833 176.600 0.002 0.000 1.048 67 K CA 0.188 56.479 56.287 0.008 0.000 0.987 67 K CB 0.500 33.044 32.500 0.072 0.000 0.800 67 K HN -0.026 nan 8.250 nan 0.000 0.486 68 A N 0.565 123.396 122.820 0.018 0.000 2.337 68 A HA 0.539 4.859 4.320 -0.000 0.000 0.329 68 A C -1.041 176.511 177.584 -0.053 0.000 1.146 68 A CA -0.566 51.464 52.037 -0.011 0.000 0.800 68 A CB 1.655 20.689 19.000 0.057 0.000 1.220 68 A HN 0.151 nan 8.150 nan 0.000 0.472 69 T N 2.748 117.286 114.554 -0.028 0.000 2.890 69 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 69 T C -0.539 174.196 174.700 0.059 0.000 0.993 69 T CA 0.037 62.158 62.100 0.036 0.000 0.979 69 T CB 0.376 69.217 68.868 -0.044 0.000 0.967 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 I N 4.299 124.984 120.570 0.192 0.000 2.331 70 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 70 I C -0.600 175.573 176.117 0.093 0.000 0.998 70 I CA -0.701 60.632 61.300 0.056 0.000 1.267 70 I CB 1.034 39.020 38.000 -0.024 0.000 1.386 70 I HN 0.447 nan 8.210 nan 0.000 0.476 71 I N 5.643 126.291 120.570 0.130 0.000 2.530 71 I HA 0.608 4.778 4.170 -0.000 0.000 0.297 71 I C 0.019 176.255 176.117 0.199 0.000 1.011 71 I CA -0.269 61.123 61.300 0.154 0.000 1.107 71 I CB 2.013 40.108 38.000 0.160 0.000 1.285 71 I HN 0.561 nan 8.210 nan 0.000 0.436 72 A N 2.831 125.735 122.820 0.140 0.000 2.331 72 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 72 A C -1.048 176.609 177.584 0.120 0.000 1.138 72 A CA -0.328 51.773 52.037 0.107 0.000 0.790 72 A CB 0.741 19.774 19.000 0.055 0.000 1.206 72 A HN 0.633 nan 8.150 nan 0.000 0.470 73 D N 2.508 122.974 120.400 0.111 0.000 2.441 73 D HA 0.195 4.835 4.640 -0.000 0.000 0.287 73 D C 1.438 177.763 176.300 0.041 0.000 1.198 73 D CA 0.408 54.478 54.000 0.117 0.000 0.894 73 D CB 0.645 41.597 40.800 0.254 0.000 1.070 73 D HN 0.515 nan 8.370 nan 0.000 0.499 74 T N -1.172 113.396 114.554 0.025 0.000 2.803 74 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 74 T C 1.743 176.438 174.700 -0.007 0.000 1.052 74 T CA 1.428 63.526 62.100 -0.002 0.000 1.136 74 T CB -0.174 68.697 68.868 0.005 0.000 0.864 74 T HN 0.127 nan 8.240 nan 0.000 0.467 75 S N 2.097 117.804 115.700 0.012 0.000 2.402 75 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 75 S C 2.153 176.754 174.600 0.002 0.000 1.030 75 S CA 1.397 59.602 58.200 0.010 0.000 1.003 75 S CB -0.438 62.775 63.200 0.023 0.000 0.813 75 S HN 0.904 nan 8.310 nan 0.000 0.477 76 S N 0.099 115.800 115.700 0.003 0.000 2.629 76 S HA 0.285 4.755 4.470 -0.000 0.000 0.236 76 S C 0.296 174.861 174.600 -0.058 0.000 1.010 76 S CA -0.184 58.009 58.200 -0.012 0.000 0.981 76 S CB -0.344 62.870 63.200 0.022 0.000 0.919 76 S HN 0.297 nan 8.310 nan 0.000 0.514 77 N N 1.181 119.838 118.700 -0.072 0.000 2.714 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.253 77 N C -1.125 174.289 175.510 -0.160 0.000 1.024 77 N CA 1.232 54.204 53.050 -0.129 0.000 0.726 77 N CB -1.580 36.809 38.487 -0.164 0.000 0.908 77 N HN 0.607 nan 8.380 nan 0.000 0.542 78 T N -0.335 114.130 114.554 -0.149 0.000 2.916 78 T HA 0.823 5.173 4.350 -0.000 0.000 0.305 78 T C -0.667 173.880 174.700 -0.254 0.000 1.119 78 T CA -0.026 61.929 62.100 -0.242 0.000 1.008 78 T CB 1.876 70.533 68.868 -0.351 0.000 1.129 78 T HN 0.428 nan 8.240 nan 0.000 0.480 79 A N 1.922 124.594 122.820 -0.245 0.000 2.342 79 A HA 0.834 5.154 4.320 -0.000 0.000 0.323 79 A C -1.690 175.890 177.584 -0.006 0.000 1.125 79 A CA -0.602 51.406 52.037 -0.049 0.000 0.785 79 A CB 0.682 19.714 19.000 0.053 0.000 1.221 79 A HN 0.750 nan 8.150 nan 0.000 0.463 80 Y N 0.690 121.143 120.300 0.255 0.000 2.487 80 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 80 Y C -0.045 175.778 175.900 -0.128 0.000 1.076 80 Y CA -0.890 57.281 58.100 0.118 0.000 1.115 80 Y CB 2.030 40.495 38.460 0.008 0.000 1.235 80 Y HN 0.578 nan 8.280 nan 0.000 0.468 81 L N 3.617 124.617 121.223 -0.372 0.000 2.372 81 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 81 L C -1.377 175.200 176.870 -0.488 0.000 0.989 81 L CA -0.494 53.820 54.840 -0.877 0.000 0.841 81 L CB 1.250 42.068 42.059 -2.067 0.000 1.225 81 L HN 0.727 nan 8.230 nan 0.000 0.414 82 Q N 4.737 124.351 119.800 -0.310 0.000 2.314 82 Q HA 0.476 4.816 4.340 -0.000 0.000 0.259 82 Q C -1.363 174.507 176.000 -0.218 0.000 0.951 82 Q CA -0.851 54.817 55.803 -0.225 0.000 0.909 82 Q CB 2.606 31.256 28.738 -0.147 0.000 1.236 82 Q HN 0.429 nan 8.270 nan 0.000 0.444 83 L N 2.007 123.097 121.223 -0.221 0.000 2.322 83 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 83 L C 0.070 176.869 176.870 -0.117 0.000 1.014 83 L CA -0.121 54.615 54.840 -0.174 0.000 0.815 83 L CB 1.796 43.712 42.059 -0.239 0.000 1.247 83 L HN 0.619 nan 8.230 nan 0.000 0.421 84 S N -0.143 115.510 115.700 -0.078 0.000 2.648 84 S HA 0.688 5.158 4.470 -0.000 0.000 0.305 84 S C -0.012 174.563 174.600 -0.042 0.000 1.094 84 S CA -0.589 57.574 58.200 -0.062 0.000 0.983 84 S CB 1.499 64.662 63.200 -0.062 0.000 1.101 84 S HN 0.547 nan 8.310 nan 0.000 0.514 85 S N 1.010 116.687 115.700 -0.038 0.000 3.405 85 S HA -0.102 4.368 4.470 -0.000 0.000 0.373 85 S C 0.099 174.689 174.600 -0.016 0.000 0.939 85 S CA -0.065 58.119 58.200 -0.027 0.000 1.295 85 S CB -1.644 61.541 63.200 -0.025 0.000 0.919 85 S HN 0.641 nan 8.310 nan 0.000 0.535 86 L N 2.113 123.325 121.223 -0.018 0.000 2.485 86 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 86 L C 1.362 178.236 176.870 0.006 0.000 1.207 86 L CA 1.182 56.019 54.840 -0.005 0.000 0.855 86 L CB -0.009 42.041 42.059 -0.014 0.000 1.114 86 L HN 0.770 nan 8.230 nan 0.000 0.485 87 T N -2.004 112.564 114.554 0.022 0.000 2.865 87 T HA 0.339 4.689 4.350 -0.000 0.000 0.294 87 T C 0.997 175.719 174.700 0.037 0.000 1.119 87 T CA -0.029 62.085 62.100 0.023 0.000 1.007 87 T CB 1.323 70.202 68.868 0.019 0.000 1.225 87 T HN 0.505 nan 8.240 nan 0.000 0.515 88 S N -0.112 115.607 115.700 0.032 0.000 2.419 88 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 88 S C 1.261 175.892 174.600 0.051 0.000 1.016 88 S CA 1.130 59.353 58.200 0.038 0.000 0.974 88 S CB -0.860 62.357 63.200 0.028 0.000 0.786 88 S HN 0.802 nan 8.310 nan 0.000 0.492 89 E N 0.921 121.151 120.200 0.050 0.000 2.516 89 E HA -0.036 4.313 4.350 -0.000 0.000 0.199 89 E C 0.641 177.301 176.600 0.099 0.000 1.069 89 E CA 0.610 57.045 56.400 0.059 0.000 0.876 89 E CB -0.093 29.631 29.700 0.039 0.000 0.843 89 E HN 0.559 nan 8.360 nan 0.000 0.530 90 D N 0.283 120.755 120.400 0.119 0.000 2.367 90 D HA -0.006 4.634 4.640 -0.000 0.000 0.207 90 D C 0.089 176.532 176.300 0.238 0.000 1.034 90 D CA 0.387 54.509 54.000 0.204 0.000 0.861 90 D CB 0.309 41.205 40.800 0.159 0.000 0.943 90 D HN -0.068 nan 8.370 nan 0.000 0.515 91 T N 1.538 116.179 114.554 0.146 0.000 2.829 91 T HA 0.457 4.807 4.350 -0.000 0.000 0.293 91 T C 0.220 174.983 174.700 0.105 0.000 0.970 91 T CA 0.214 62.391 62.100 0.128 0.000 1.168 91 T CB 0.640 69.554 68.868 0.077 0.000 0.911 91 T HN 0.190 nan 8.240 nan 0.000 0.535 92 A N 3.285 126.172 122.820 0.112 0.000 2.343 92 A HA 0.541 4.861 4.320 -0.000 0.000 0.296 92 A C -1.441 176.118 177.584 -0.042 0.000 1.020 92 A CA -0.816 51.209 52.037 -0.020 0.000 0.579 92 A CB 0.516 19.427 19.000 -0.149 0.000 1.441 92 A HN 0.550 nan 8.150 nan 0.000 0.552 93 V N 0.774 120.587 119.914 -0.169 0.000 2.427 93 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 93 V C -1.306 174.569 176.094 -0.364 0.000 1.034 93 V CA -0.161 62.021 62.300 -0.195 0.000 0.893 93 V CB 0.928 32.578 31.823 -0.288 0.000 0.982 93 V HN 0.645 nan 8.190 nan 0.000 0.452 94 Y N 4.412 124.639 120.300 -0.122 0.000 2.342 94 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 94 Y C -0.198 175.752 175.900 0.084 0.000 0.965 94 Y CA -0.738 57.396 58.100 0.056 0.000 1.159 94 Y CB 0.793 39.334 38.460 0.136 0.000 1.157 94 Y HN 0.522 nan 8.280 nan 0.000 0.486 95 Y N 1.798 122.322 120.300 0.372 0.000 2.403 95 Y HA 0.548 5.098 4.550 -0.000 0.000 0.323 95 Y C 0.414 176.330 175.900 0.025 0.000 1.226 95 Y CA -1.213 57.048 58.100 0.268 0.000 1.235 95 Y CB 1.168 39.869 38.460 0.402 0.000 1.248 95 Y HN 0.663 nan 8.280 nan 0.000 0.489 96 c N 0.545 119.074 118.600 -0.119 0.000 2.455 96 c HA 1.009 5.579 4.570 -0.000 0.000 0.320 96 c C -0.264 173.528 174.090 -0.497 0.000 1.226 96 c CA -0.815 55.084 56.329 -0.717 0.000 1.569 96 c CB 0.105 41.870 42.510 -1.240 0.000 2.200 96 c HN 1.011 nan 8.230 nan 0.000 0.491 97 A N 3.173 125.622 122.820 -0.618 0.000 2.479 97 A HA 1.039 5.359 4.320 -0.000 0.000 0.296 97 A C -0.582 176.771 177.584 -0.384 0.000 1.121 97 A CA -0.882 50.716 52.037 -0.732 0.000 0.743 97 A CB 1.430 19.490 19.000 -1.565 0.000 1.323 97 A HN 1.166 nan 8.150 nan 0.000 0.415 98 R N 0.301 120.595 120.500 -0.344 0.000 2.637 98 R HA 0.795 5.135 4.340 -0.000 0.000 0.291 98 R C -0.647 175.518 176.300 -0.225 0.000 0.963 98 R CA -0.641 55.362 56.100 -0.162 0.000 0.901 98 R CB 1.353 31.538 30.300 -0.193 0.000 1.160 98 R HN 0.640 nan 8.270 nan 0.000 0.457 99 R N 2.168 122.608 120.500 -0.100 0.000 2.468 99 R HA 0.210 4.550 4.340 -0.000 0.000 0.302 99 R C -0.990 175.151 176.300 -0.265 0.000 1.041 99 R CA -0.441 55.530 56.100 -0.214 0.000 0.899 99 R CB 1.289 31.504 30.300 -0.141 0.000 1.167 99 R HN 0.890 nan 8.270 nan 0.000 0.483 100 E N 2.439 122.436 120.200 -0.338 0.000 2.413 100 E HA 0.030 4.380 4.350 -0.000 0.000 0.263 100 E C 0.357 176.651 176.600 -0.510 0.000 1.015 100 E CA 0.070 56.252 56.400 -0.363 0.000 0.916 100 E CB 1.338 30.747 29.700 -0.486 0.000 0.947 100 E HN 0.500 nan 8.360 nan 0.000 0.440 101 V N -0.114 119.541 119.914 -0.431 0.000 2.925 101 V HA 0.129 4.248 4.120 -0.000 0.000 0.361 101 V C -0.005 175.953 176.094 -0.227 0.000 1.361 101 V CA -0.453 61.570 62.300 -0.461 0.000 1.184 101 V CB -1.084 30.319 31.823 -0.699 0.000 1.245 101 V HN 0.736 nan 8.190 nan 0.000 0.575 102 Y N -0.249 119.972 120.300 -0.133 0.000 2.467 102 Y HA 0.722 5.272 4.550 -0.000 0.000 0.250 102 Y C 0.819 176.693 175.900 -0.042 0.000 1.155 102 Y CA -0.073 57.987 58.100 -0.067 0.000 1.249 102 Y CB -0.419 38.017 38.460 -0.039 0.000 1.146 102 Y HN 0.373 nan 8.280 nan 0.000 0.524 103 S N -1.758 113.770 115.700 -0.286 0.000 2.751 103 S HA 0.236 4.706 4.470 -0.000 0.000 0.310 103 S C 0.490 175.049 174.600 -0.069 0.000 1.128 103 S CA -0.610 57.515 58.200 -0.125 0.000 0.931 103 S CB 0.625 63.696 63.200 -0.215 0.000 1.177 103 S HN 0.216 nan 8.310 nan 0.000 0.530 104 Y N 0.638 120.902 120.300 -0.059 0.000 2.128 104 Y HA 0.044 4.594 4.550 -0.000 0.000 0.284 104 Y C 0.482 176.406 175.900 0.041 0.000 1.154 104 Y CA 2.007 60.103 58.100 -0.006 0.000 1.149 104 Y CB -0.128 38.343 38.460 0.018 0.000 0.976 104 Y HN 0.752 nan 8.280 nan 0.000 0.505 105 Y N -0.603 119.606 120.300 -0.152 0.000 2.604 105 Y HA 0.458 5.008 4.550 -0.000 0.000 0.331 105 Y C -1.425 174.371 175.900 -0.172 0.000 1.158 105 Y CA -0.764 57.196 58.100 -0.232 0.000 1.056 105 Y CB 1.127 39.476 38.460 -0.185 0.000 1.330 105 Y HN -0.016 nan 8.280 nan 0.000 0.457 106 S N 6.011 120.967 115.700 -1.239 0.000 2.542 106 S HA 0.721 5.191 4.470 -0.000 0.000 0.276 106 S C -3.460 170.508 174.600 -1.052 0.000 1.148 106 S CA -1.157 56.497 58.200 -0.911 0.000 0.886 106 S CB 2.665 65.536 63.200 -0.549 0.000 1.109 106 S HN 0.555 nan 8.310 nan 0.000 0.458 107 P HA 0.422 nan 4.420 nan 0.000 0.293 107 P C -0.529 176.603 177.300 -0.281 0.000 1.304 107 P CA -0.910 61.974 63.100 -0.360 0.000 0.767 107 P CB 0.574 32.203 31.700 -0.118 0.000 1.247 108 L N 1.457 122.571 121.223 -0.181 0.000 2.395 108 L HA 0.090 4.430 4.340 -0.000 0.000 0.268 108 L C 1.327 178.214 176.870 0.029 0.000 1.223 108 L CA -0.086 54.635 54.840 -0.198 0.000 1.093 108 L CB -0.709 41.202 42.059 -0.246 0.000 1.349 108 L HN 0.386 nan 8.230 nan 0.000 0.427 109 D N 0.682 121.035 120.400 -0.078 0.000 2.289 109 D HA -0.046 4.594 4.640 -0.000 0.000 0.207 109 D C 0.537 176.874 176.300 0.061 0.000 0.966 109 D CA 0.408 54.404 54.000 -0.006 0.000 0.868 109 D CB 0.357 41.099 40.800 -0.097 0.000 0.943 109 D HN 0.200 nan 8.370 nan 0.000 0.514 110 V N 0.788 120.688 119.914 -0.024 0.000 2.444 110 V HA 0.376 4.496 4.120 -0.000 0.000 0.294 110 V C -1.220 174.878 176.094 0.006 0.000 1.022 110 V CA -0.934 61.377 62.300 0.018 0.000 0.850 110 V CB 1.354 33.096 31.823 -0.135 0.000 0.992 110 V HN 0.031 nan 8.190 nan 0.000 0.426 111 W N 2.166 123.417 121.300 -0.081 0.000 2.689 111 W HA 0.760 5.420 4.660 -0.000 0.000 0.340 111 W C 0.696 177.221 176.519 0.009 0.000 1.060 111 W CA -0.612 56.698 57.345 -0.057 0.000 1.218 111 W CB 1.627 31.016 29.460 -0.119 0.000 1.410 111 W HN 0.748 nan 8.180 nan 0.000 0.528 112 G N 0.410 109.352 108.800 0.237 0.000 2.599 112 G HA2 0.431 4.391 3.960 -0.000 0.000 0.264 112 G HA3 0.431 4.391 3.960 -0.000 0.000 0.264 112 G C 0.694 175.790 174.900 0.328 0.000 1.200 112 G CA -0.092 45.131 45.100 0.205 0.000 0.896 112 G HN 0.719 nan 8.290 nan 0.000 0.536 113 A N -0.764 122.197 122.820 0.234 0.000 2.121 113 A HA 0.487 4.807 4.320 -0.000 0.000 0.218 113 A C 1.596 179.329 177.584 0.249 0.000 1.154 113 A CA 1.619 53.800 52.037 0.240 0.000 0.679 113 A CB -0.968 18.118 19.000 0.143 0.000 0.795 113 A HN 2.594 nan 8.150 nan 0.000 0.458 114 G N -2.623 106.292 108.800 0.192 0.000 2.707 114 G HA2 0.217 4.177 3.960 -0.000 0.000 0.686 114 G HA3 0.217 4.177 3.960 -0.000 0.000 0.686 114 G C -0.272 174.633 174.900 0.009 0.000 1.315 114 G CA -0.094 44.974 45.100 -0.054 0.000 0.832 114 G HN 1.281 nan 8.290 nan 0.000 0.573 115 T N -0.102 114.466 114.554 0.023 0.000 3.011 115 T HA 0.640 4.990 4.350 -0.000 0.000 0.303 115 T C 0.178 174.928 174.700 0.084 0.000 0.997 115 T CA 0.524 62.669 62.100 0.075 0.000 1.007 115 T CB 1.247 70.191 68.868 0.127 0.000 1.017 115 T HN 1.010 nan 8.240 nan 0.000 0.443 116 T N 4.211 118.799 114.554 0.056 0.000 2.851 116 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 116 T C -0.278 174.474 174.700 0.088 0.000 0.977 116 T CA -0.205 61.937 62.100 0.071 0.000 1.126 116 T CB 0.550 69.443 68.868 0.041 0.000 0.916 116 T HN 0.488 nan 8.240 nan 0.000 0.529 117 V N 4.641 124.639 119.914 0.140 0.000 2.407 117 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 117 V C 0.112 176.268 176.094 0.104 0.000 1.018 117 V CA -0.705 61.656 62.300 0.101 0.000 0.842 117 V CB 1.945 33.820 31.823 0.086 0.000 0.996 117 V HN 0.940 nan 8.190 nan 0.000 0.426 118 T N 4.545 119.134 114.554 0.059 0.000 2.791 118 T HA 0.479 4.829 4.350 -0.000 0.000 0.288 118 T C -0.303 174.419 174.700 0.037 0.000 0.999 118 T CA -0.355 61.776 62.100 0.052 0.000 0.952 118 T CB 1.470 70.361 68.868 0.039 0.000 0.938 118 T HN 0.306 nan 8.240 nan 0.000 0.444 119 V N 6.491 126.430 119.914 0.042 0.000 2.235 119 V HA 0.296 4.416 4.120 -0.000 0.000 0.266 119 V C -2.066 174.044 176.094 0.027 0.000 1.055 119 V CA -2.069 60.249 62.300 0.030 0.000 0.844 119 V CB 0.395 32.238 31.823 0.033 0.000 1.097 119 V HN 0.687 nan 8.190 nan 0.000 0.453 120 P HA 0.014 nan 4.420 nan 0.000 0.264 120 P C 0.165 177.474 177.300 0.015 0.000 1.183 120 P CA 0.601 63.712 63.100 0.018 0.000 0.763 120 P CB 0.949 32.657 31.700 0.014 0.000 0.807 121 S N 1.472 117.182 115.700 0.016 0.000 2.565 121 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 121 S C 0.361 174.966 174.600 0.009 0.000 1.326 121 S CA 0.646 58.853 58.200 0.013 0.000 1.045 121 S CB -0.349 62.859 63.200 0.014 0.000 0.918 121 S HN 0.852 nan 8.310 nan 0.000 0.505 122 G N 0.000 108.804 108.800 0.007 0.000 5.446 122 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 122 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 122 G CA 0.000 45.103 45.100 0.005 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925